GENERAL INFO

Title: 000252446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrN
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -529.534597575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5488 2.9676 -0.0003 3.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9436 -74.3089 -97.1744 3.7579 0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -529.534649623 Eh
Zero-point correction 0.163877 Eh
Thermal correction to Energy 0.174380 Eh
Thermal correction to Enthalpy 0.175324 Eh
Thermal correction to Gibbs Free Energy 0.126608 Eh
Sum of electronic and zero-point Energies -529.370773 Eh
Sum of electronic and thermal Energies -529.360270 Eh
Sum of electronic and thermal Enthalpies -529.359325 Eh
Sum of electronic and thermal Free Energies -529.408042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0614 2.4366 0.0003 3.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3151 -72.6386 -97.1751 2.6778 0.0008 0.0009

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